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ENVIRONMENT.md

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Setting up the environment

  1. Install Poetry
  2. Next steps depend on your setup
    • If you don't want to use vritualenv, for example to use system torch, run
    poetry config virtualenvs.create false --local
    • If you want to use virtualenv, run
    poetry shell
  3. Install ordinary dependencies
poetry install

If it fails, try removing poetry.lock. We support multiple Python versions, so even if the lock file doesn't work, you still might be able install the packages.

  1. Install pytorch according to your CUDA/virtualenv/conda situatoin
  2. Install pytorch-geometric according to your CUDA/virtualenv/conda situation
  3. pip install --no-deps MEGNetSparse
  4. [Log in to WanDB](http s://docs.wandb.ai/ref/cli/wandb-login), or set WANDB_MODE=disabled